cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone

C18H31N3O2 — CID 131912157

IUPACcyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCN1CCCCCC1C(=O)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C18H31N3O2/c1-19-10-4-2-3-9-16(19)18(23)21-12-6-11-20(13-14-21)17(22)15-7-5-8-15/h15-16H,2-14H2,1H3
InChIKeyFHTUFMMIIAYSSC-UHFFFAOYSA-N
MW321.47 g/mol
LogP1.72
Rot. Bonds2

About cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 131912157) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID131912157
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Namecyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCN1CCCCCC1C(=O)N1CCCN(C(=O)C2CCC2)CC1
InChIInChI=1S/C18H31N3O2/c1-19-10-4-2-3-9-16(19)18(23)21-12-6-11-20(13-14-21)17(22)15-7-5-8-15/h15-16H,2-14H2,1H3
InChIKeyFHTUFMMIIAYSSC-UHFFFAOYSA-N
XLogP1.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-(1-methylpyrrolidin-2-yl)methanone
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aziridin-1-yl(cyclohexyl)methanone
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cycloheptyl(pyrrolidin-1-yl)methanone
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cyclohexyl(piperidin-1-yl)methanone
CID 12760854
1-(1-methylpyrrolidine-2-carbonyl)piperidine-3-carboxylic acid
CID 110837391
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
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(2S)-4-(cyclopentanecarbonyl)-1-methylpiperazine-2-carboxamide
CID 124992011
1-(1-methylpyrrolidine-2-carbonyl)piperidine-4-carboxylic acid
CID 110837392
cyclobutyl-(4-methylpiperazin-1-yl)methanone;ethane
CID 176666855
[4-(5-fluoropentyl)-1,4-diazepan-1-yl]-(1-methylazepan-2-yl)methanone;formic acid
CID 154921836
(3-fluoropiperidin-1-yl)-(1-methylpiperidin-2-yl)methanone
CID 145087679
4-(1-methylpyrrolidine-2-carbonyl)-N-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide
CID 136515792

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 131912157) is cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone is CN1CCCCCC1C(=O)N1CCCN(C(=O)C2CCC2)CC1.
What is the InChIKey of cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FHTUFMMIIAYSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-19-10-4-2-3-9-16(19)18(23)21-12-6-11-20(13-14-21)17(22)15-7-5-8-15/h15-16H,2-14H2,1H3.
What are the key properties of cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 321.47 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 131912157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).